Magnesium in PDB 8bi6: Crystal Structure of Human Choline Kinase A in Complex with UNC0638

All present enzymatic activity of Crystal Structure of Human Choline Kinase A in Complex with UNC0638:
2.7.1.32; 2.7.1.82;

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0638, PDB code: 8bi6 was solved by L.Diaz-Saez, J.Ward, E.Kennedy, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	132.033, 132.033, 168.988, 90, 90, 90
R / Rfree (%)	17.9 / 22.1

The structure of Crystal Structure of Human Choline Kinase A in Complex with UNC0638 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638 (pdb code 8bi6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638, PDB code: 8bi6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Choline Kinase A in Complex with UNC0638 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg500 b:44.1 occ:1.00 O A:GLU349 2.2 35.2 1.0 O A:TYR352 2.3 44.1 1.0 OE1 A:GLU349 2.3 45.6 1.0 OE1 A:GLU309 2.6 39.7 1.0 OE2 A:GLU309 2.7 47.9 1.0 CD A:GLU309 3.0 46.0 1.0 C A:GLU349 3.2 32.4 1.0 C A:TYR352 3.4 39.0 1.0 CB A:GLU349 3.5 44.0 1.0 CA A:GLU349 3.5 40.1 1.0 CD A:GLU349 3.5 40.4 1.0 CE2 A:TYR354 3.8 44.8 1.0 CB A:TYR352 4.0 38.5 1.0 CA A:TYR352 4.0 42.7 1.0 N A:TYR352 4.0 37.8 1.0 CG A:GLU349 4.0 38.9 1.0 CG2 A:THR216 4.1 55.3 1.0 OG1 A:THR216 4.2 42.3 1.0 CB A:GLN308 4.3 49.0 1.0 CD2 A:TYR354 4.4 38.5 1.0 N A:TRP350 4.4 30.6 1.0 CG A:GLU309 4.5 46.4 1.0 CD1 A:LEU219 4.5 44.8 1.0 N A:ASP353 4.5 45.4 1.0 OE2 A:GLU349 4.5 46.7 1.0 CZ A:TYR354 4.7 41.7 1.0 CB A:THR216 4.7 45.1 1.0 O A:HOH604 4.7 44.1 1.0 OH A:TYR354 4.8 43.3 1.0 N A:GLU349 4.9 41.2 1.0 CA A:TRP350 4.9 35.8 1.0 C A:TRP350 5.0 36.9 1.0 CA A:ASP353 5.0 42.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human Choline Kinase A in Complex with UNC0638


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Choline Kinase A in Complex with UNC0638 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg600 b:47.7 occ:1.00 O B:TYR352 2.3 49.0 1.0 O B:GLU349 2.3 36.1 1.0 OE1 B:GLU349 2.4 42.5 1.0 OE1 B:GLU309 2.5 42.3 1.0 OE2 B:GLU309 2.5 50.0 1.0 CD B:GLU309 2.8 40.4 1.0 C B:GLU349 3.3 38.2 1.0 C B:TYR352 3.4 41.3 1.0 CB B:GLU349 3.5 42.2 1.0 CA B:GLU349 3.5 38.3 1.0 CD B:GLU349 3.5 52.9 1.0 CE2 B:TYR354 3.9 53.7 1.0 CB B:TYR352 3.9 45.2 1.0 CA B:TYR352 3.9 38.8 1.0 N B:TYR352 4.0 48.9 1.0 CG B:GLU349 4.1 43.2 1.0 CG2 B:THR216 4.1 44.4 1.0 OG1 B:THR216 4.2 42.2 1.0 CG B:GLU309 4.4 41.2 1.0 CD2 B:TYR354 4.4 53.1 1.0 N B:TRP350 4.5 36.9 1.0 N B:ASP353 4.5 47.2 1.0 CB B:GLN308 4.6 47.7 1.0 CZ B:TYR354 4.6 52.8 1.0 OE2 B:GLU349 4.6 45.5 1.0 CD1 B:LEU219 4.7 42.9 1.0 CB B:THR216 4.7 42.2 1.0 OH B:TYR354 4.8 46.4 1.0 O B:HOH720 4.8 43.8 1.0 OE1 B:GLN308 4.9 58.6 1.0 N B:GLU309 4.9 43.5 1.0 N B:GLU349 5.0 42.8 1.0 CA B:ASP353 5.0 49.0 1.0

L.Diaz-Saez, E.Kennedy, F.Von Delft, S.Knapp, C.H.Arrowsmith, A.M.Edwards, C.Bountra, K.Huber. Crystal Structure of Human Choline Kinase A in Complex with UNC0638 To Be Published.